2-ethoxy-N-[(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]ethanamine

C13H21NO — CID 143127624

IUPAC2-ethoxy-N-[(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]ethanamine
SMILESCCOCCNCC1=CC2CC2(C)C=C1
InChIInChI=1S/C13H21NO/c1-3-15-7-6-14-10-11-4-5-13(2)9-12(13)8-11/h4-5,8,12,14H,3,6-7,9-10H2,1-2H3
InChIKeyWRZGBIDFOIKXQX-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.13
Rot. Bonds6

About 2-ethoxy-N-[(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]ethanamine

2-ethoxy-N-[(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]ethanamine (PubChem CID 143127624) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-ethoxy-N-[(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]ethanamine.

Molecular Properties

Compound Name2-ethoxy-N-[(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]ethanamine
PubChem CID143127624
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name2-ethoxy-N-[(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]ethanamine
SMILESCCOCCNCC1=CC2CC2(C)C=C1
InChIInChI=1S/C13H21NO/c1-3-15-7-6-14-10-11-4-5-13(2)9-12(13)8-11/h4-5,8,12,14H,3,6-7,9-10H2,1-2H3
InChIKeyWRZGBIDFOIKXQX-UHFFFAOYSA-N
XLogP2.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]ethanamine?
The IUPAC name of 2-ethoxy-N-[(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]ethanamine (CID 143127624) is 2-ethoxy-N-[(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]ethanamine.
What is the SMILES notation for 2-ethoxy-N-[(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]ethanamine?
The canonical SMILES for 2-ethoxy-N-[(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]ethanamine is CCOCCNCC1=CC2CC2(C)C=C1.
What is the InChIKey of 2-ethoxy-N-[(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]ethanamine?
The InChIKey is WRZGBIDFOIKXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-3-15-7-6-14-10-11-4-5-13(2)9-12(13)8-11/h4-5,8,12,14H,3,6-7,9-10H2,1-2H3.
What are the key properties of 2-ethoxy-N-[(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]ethanamine?
2-ethoxy-N-[(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]ethanamine has a molecular weight of 207.32 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(6-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]ethanamine is sourced from PubChem (CID 143127624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).